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PUBCHEM-ZINC02812945

 MMsINC code: MMs02931738
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)c(OC)c2)\C(=O)N(CCC2CCCC2)C1=S
InChI:   InChI=1/C18H20N2O5S2/c1-25-14-9-12(8-13(16(14)21)20(23)24)10-15-17(22)19(18(26)27-15)7-6-11-4-2-3-5-11/h8-11,21H,2-7H2,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -7.20443  SlogP: 4.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063606  Sterimol/B1: 2.47718  Sterimol/B2: 4.68454  Sterimol/B3: 5.59236
  Sterimol/B4: 7.03645  Sterimol/L: 17.0655 
 
 Surface and Volume Properties
  Accessible surface: 633.046  Positive charged surface: 369.479  Negative charged surface: 263.568  Volume: 354.625
  Hydrophobic surface: 390.397  Hydrophilic surface: 242.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.